The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method

被引:9
|
作者
Ma, Jie [1 ]
Liu, Zhen-Fei [1 ,2 ]
Neaton, Jeffrey B. [1 ,2 ,3 ,4 ]
Wang, Lin-Wang [1 ]
机构
[1] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[3] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA
[4] Kavli Energy Nanosci Inst Berkeley, Berkeley, CA 94720 USA
关键词
DENSITY-FUNCTIONAL THEORY; JUNCTION CONDUCTANCE; ELECTRON-GAS; SEMICONDUCTORS; SPECTROSCOPY; CHARGE;
D O I
10.1063/1.4955128
中图分类号
O59 [应用物理学];
学科分类号
摘要
We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Sigma results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces. Published by AIP Publishing.
引用
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页数:4
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